alchemiscale-fah - Release v0.2.2 - incremental release

This release includes incremental performance improvements to the FahAsynchronousComputeService in response to observations from production use. It also features small updates to keep in line with the broader ecosystem.

What's Changed

• Fixes #37. by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/38
• Add support for client cache settings in FahAsynchronousComputeService by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/39
• Implemented concurrent execute_DAG, solving #33 by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/36
• User feedback updates to docs, add timeout to service cycle by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/35
• Added Task ProtocolDAG removal from index on successful completion by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/41
• Update our test environment to use latest gufe, openfe by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/42

Full Changelog: https://github.com/OpenFreeEnergy/alchemiscale-fah/compare/v0.2.1...v0.2.2

- Python
Published by dotsdl 10 months ago

alchemiscale-fah - Release v0.2.1 - compatibility with `gufe` >= 1.3.0

This release features changes needed for compatibility with gufe >= 1.3.0.

What's Changed

• Add CITATION.cff file by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/29
• Bump gufe to 1.3.0 in test suite by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/31
• Update test env to use openfe 1.4.0 by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/32

Full Changelog: https://github.com/OpenFreeEnergy/alchemiscale-fah/compare/v0.2.0...v0.2.1

- Python
Published by dotsdl about 1 year ago

alchemiscale-fah - Release v0.2.0 - user guide and fixes in response to `alchemiscale` 0.6.0 and large-scale testing

This release includes changes following our large-scale testing with Folding@Home volunteers, as well as changes due to upstream changes in alchemiscale 0.6.0, including the shift to pydantic 2.

alchemiscale-fah now also features a user guide! This can be referenced here: https://docs.fah.alchemiscale.org/en/latest/user_guide.html

What's Changed

• Hotfixes from observations from large-scale test by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/22
• Only delete ProtocolDAG shared directory if it succeeded and has been pushed already by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/23
• alchemiscale 0.6.0 fixes by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/24
• Fix default values for ProjectData timeout and deadline to units of days by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/21
• Removing prod envs; confusing to maintain here by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/18
• Update test environment by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/26
• Closes #20 by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/27
• Added initial user guide, docs build conda env by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/28

Full Changelog: https://github.com/OpenFreeEnergy/alchemiscale-fah/compare/v0.1.1...v0.2.0

- Python
Published by dotsdl over 1 year ago

alchemiscale-fah - Release v0.1.1 - hotfixes due to `alchemiscale` 0.5.2 changes

alchemiscale 0.5.2 saw removal of the alchemiscale.keyedchain module, which was upstreamed to gufe in gufe.tokenization. We used KeyedChains here for serialization, so importing from alchemiscale broke with the latest release.

What's Changed

• Hotfixes following alchemiscale 0.5.2 release by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/19

Full Changelog: https://github.com/OpenFreeEnergy/alchemiscale-fah/compare/v0.1.0...v0.1.1

- Python
Published by dotsdl over 1 year ago

alchemiscale-fah - Release v0.1.0

This marks the first release of alchemiscale-fah, offering MVP support Folding@Home as an alchemiscale compute resource. All components are deployable and usable, but there are certainly rough edges and insufficient documentation. These will be addressed over subsequent releases.

What's Changed

• Added Docker image build and deployment by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/10
• Client for FAH resources, reference implementation for compute service by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/7
• Update test env to use openmmforcefields 0.14.1 by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/11
• Performing live tests against alchemiscale 0.5.0-beta.1 by @dotsdl in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/12

New Contributors

• @dotsdl made their first contribution in https://github.com/OpenFreeEnergy/alchemiscale-fah/pull/10

Full Changelog: https://github.com/OpenFreeEnergy/alchemiscale-fah/commits/v0.1.0

- Python
Published by dotsdl over 1 year ago